N-[(4-chloro-1-propylpyrazol-5-yl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine

C13H16Br2ClN3S — CID 107969130

IUPACN-[(4-chloro-1-propylpyrazol-5-yl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine
SMILESCCCn1ncc(Cl)c1C(NCC)c1cc(Br)sc1Br
InChIInChI=1S/C13H16Br2ClN3S/c1-3-5-19-12(9(16)7-18-19)11(17-4-2)8-6-10(14)20-13(8)15/h6-7,11,17H,3-5H2,1-2H3
InChIKeyDPMPFYOJJVIRMY-UHFFFAOYSA-N
MW441.62 g/mol
LogP5.23
Rot. Bonds6

About N-[(4-chloro-1-propylpyrazol-5-yl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine

N-[(4-chloro-1-propylpyrazol-5-yl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine (PubChem CID 107969130) has the molecular formula C13H16Br2ClN3S and a molecular weight of 441.62 g/mol. Its IUPAC name is N-[(4-chloro-1-propylpyrazol-5-yl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(4-chloro-1-propylpyrazol-5-yl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine
PubChem CID107969130
Molecular FormulaC13H16Br2ClN3S
Molecular Weight441.62 g/mol
Exact Mass438.91
IUPAC NameN-[(4-chloro-1-propylpyrazol-5-yl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine
SMILESCCCn1ncc(Cl)c1C(NCC)c1cc(Br)sc1Br
InChIInChI=1S/C13H16Br2ClN3S/c1-3-5-19-12(9(16)7-18-19)11(17-4-2)8-6-10(14)20-13(8)15/h6-7,11,17H,3-5H2,1-2H3
InChIKeyDPMPFYOJJVIRMY-UHFFFAOYSA-N
XLogP5.23
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.62
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-chloro-1-propylpyrazol-5-yl)-(2,5-dichlorothiophen-3-yl)methyl]ethanamine
CID 107969129
N-[(5-bromothiophen-2-yl)-(4-chloro-1-propylpyrazol-5-yl)methyl]ethanamine
CID 114652684
N-[(2-bromo-4-fluorophenyl)-(4-chloro-1-propylpyrazol-5-yl)methyl]ethanamine
CID 105042540
N-[(5-bromofuran-2-yl)-(4-chloro-1-propylpyrazol-5-yl)methyl]ethanamine
CID 105042736
N-[(3-bromo-4-methylphenyl)-(4-chloro-1-propylpyrazol-5-yl)methyl]ethanamine
CID 105042548
[(2,5-dibromothiophen-3-yl)-(4-methoxy-1-propylpyrazol-5-yl)methyl]hydrazine
CID 107970637
N-[(4-chloro-1-propylpyrazol-5-yl)-(2-methylfuran-3-yl)methyl]ethanamine
CID 114660712
N-[(4-chloro-1-propylpyrazol-5-yl)-pyridazin-4-ylmethyl]ethanamine
CID 105184021
N-[(4-bromo-1-propylpyrazol-5-yl)-(2,5-dichlorophenyl)methyl]ethanamine
CID 105041314
N-[(2,5-dibromothiophen-3-yl)-(1-methylpyrazol-4-yl)methyl]ethanamine
CID 107967975
N-[(4-bromo-5-chlorothiophen-2-yl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine
CID 114021205
N-[(4-bromo-1-propylpyrazol-5-yl)-(5-chloro-2-fluorophenyl)methyl]ethanamine
CID 114886433

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-1-propylpyrazol-5-yl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine?
The IUPAC name of N-[(4-chloro-1-propylpyrazol-5-yl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine (CID 107969130) is N-[(4-chloro-1-propylpyrazol-5-yl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine.
What is the SMILES notation for N-[(4-chloro-1-propylpyrazol-5-yl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine?
The canonical SMILES for N-[(4-chloro-1-propylpyrazol-5-yl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine is CCCn1ncc(Cl)c1C(NCC)c1cc(Br)sc1Br.
What is the InChIKey of N-[(4-chloro-1-propylpyrazol-5-yl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine?
The InChIKey is DPMPFYOJJVIRMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Br2ClN3S/c1-3-5-19-12(9(16)7-18-19)11(17-4-2)8-6-10(14)20-13(8)15/h6-7,11,17H,3-5H2,1-2H3.
What are the key properties of N-[(4-chloro-1-propylpyrazol-5-yl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine?
N-[(4-chloro-1-propylpyrazol-5-yl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine has a molecular weight of 441.62 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-1-propylpyrazol-5-yl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine is sourced from PubChem (CID 107969130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).